Mrv1909 05201914272D          

 36 40  0  0  1  0            999 V2000
    6.9246    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3536    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    3.5854    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556    4.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4806    2.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    5.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    5.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 24 35  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14787

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1OC[C@H](OP(O)(O)=O)C1CC1)N1C=NC2=C(SC(=C2)C2=CC=C(Cl)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31)/t21-/m0/s1

> <INCHI_KEY>
YDTUJCNTIMWHPJ-NRFANRHFSA-N

> <FORMULA>
C24H22ClN2O7PS

> <MOLECULAR_WEIGHT>
548.93

> <EXACT_MASS>
548.0573869

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
54.797200838787305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-2-{4-[6-(4-chlorophenyl)-4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy}-1-cyclopropylethoxy]phosphonic acid

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
4.478567574333334

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.234451623164978

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2056235914355622

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8284733471085346

> <JCHEM_POLAR_SURFACE_AREA>
117.88999999999999

> <JCHEM_REFRACTIVITY>
135.8925

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14787

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-830216

$$$$